Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: IA1039V)
& Ligand (ChEMBL ID: CHEMBL2235760)

GUID

https://w3id.org/psnpbind/variant/682/ligand/CHEMBL2235760

PDB ID

4j21

Variant Type

IA1039V

Ligand ID (ChEMBL ID)

CHEMBL2235760

Ligand Similarity* to the one in the experimentally obtained structure of the 4j21 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.640777

Binding Affinity

  • Conformer 1: -10.0 Kcal/Mol
    Conformer 2: -8.2 Kcal/Mol
    Conformer 3: -8.0 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.9 Kcal/Mol